PLUMED-NEST

Project ID: plumID:19.060
Source: 2_ala2/simulation/plumed.dat
Originally used with PLUMED version: 2.5
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes

# Load file
LOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=../../0_code/NeuralNetworkVes.cpp

# set up two variables for Phi and Psi dihedral angles 
The LOAD action with label  calculates somethingphi: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
The TORSION action with label phi calculates the following quantities:
 Quantity   
 Description  
phi.value
the TORSION involving these atomspsi: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17

# nn bias
The TORSION action with label psi calculates the following quantities:
 Quantity   
 Description  
psi.value
the TORSION involving these atomsNN_VESThis action is not part of PLUMED and was included by using a LOAD command More details ...
LABEL=nn
ARG=phi 
NODES=48,24,12 
OPTIM=ADAM
ACTIVATION=RELU
GRID_MIN=-pi 
GRID_MAX=pi 
GRID_BIN=50 
TEMP=300.
AVE_STRIDE=500
PRINT_STRIDE=1000 
TARGET_STRIDE=1 
GAMMA=10
LRATE=0.001 
TAU_KL=10000
DECAY=1000
ADAPTIVE_DECAY=0.5
... NN_VES

PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=500 ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=COLVAR FMTthe format that should be used to output real numbers=%10.8f